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[ CAS No. 29262-58-6 ] {[proInfo.proName]}

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Chemical Structure| 29262-58-6
Chemical Structure| 29262-58-6
Structure of 29262-58-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29262-58-6 ]

CAS No. :29262-58-6 MDL No. :MFCD06245498
Formula : C3H5NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FMNLVGDFBCBTJZ-UHFFFAOYSA-N
M.W : 103.08 Pubchem ID :185684
Synonyms :

Calculated chemistry of [ 29262-58-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 21.31
TPSA : 66.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.22
Log Po/w (XLOGP3) : -0.5
Log Po/w (WLOGP) : -1.18
Log Po/w (MLOGP) : -1.4
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : -0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.03
Solubility : 95.7 mg/ml ; 0.929 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 38.6 mg/ml ; 0.374 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.43
Solubility : 279.0 mg/ml ; 2.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 29262-58-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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